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We demonstrate that spin-vibronic coupling is the most significant mechanism in vibrational coherence transfer (VCT) from the singlet (S 1 ) to the triplet (T 1 ) state of the [P 2 (P 2 O 5 H 2 ) 4 ] 4- complex. Our time-dependent correlation function-based study shows that the rate of intersystem crossing ( k  ISC ) through direct spin-orbit coupling is negligibly small, making VCT vanishingly small due to the ultrashort decoherence time (2.5 ps). However, the inclusion of the spin-vibronic contribution to the ne k  ISC in selective normal modes along the Pt-Pt axis increases the k  ISC o such an extent that VCT becomes feasible. Our results suggest tha k  ISC for the S 1 →T 2 (τ ISC = 1.084 ps) is much faster than the S 1 → T 1 (τ ISC = 763.4 ps) and S 1 → T 3 (τ ISC = 13.38 ps) in CH 3 CN solvent, indicating that VCT is possible from the low-lying excited singlet (S 1 ) to the triplet (T 1 ) state through the intermediate T 2 state. This is the first example where VCT occurs solely due to spin-vibronic interactions. This finding can pave the way for new types of photocatalysis.

Demystifying the Origin of Vibrational Coherence Transfer Between the S1 and T1 States of the Pt-pop Complex

Demystifying the Origin of Vibrational Coherence Transfer Between the S₁ and T₁ States of the Pt-pop Complex